2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

C20H25FN2O2 — CID 30868105

IUPAC2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESOCC[C@H]1CN(Cc2ccccc2O)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c21-18-7-5-16(6-8-18)13-23-11-10-22(15-19(23)9-12-24)14-17-3-1-2-4-20(17)25/h1-8,19,24-25H,9-15H2/t19-/m0/s1
InChIKeyVKYHILAJTLJRTQ-IBGZPJMESA-N
MW344.43 g/mol
LogP2.60
Rot. Bonds6

About 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol

2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (PubChem CID 30868105) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
PubChem CID30868105
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESOCC[C@H]1CN(Cc2ccccc2O)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c21-18-7-5-16(6-8-18)13-23-11-10-22(15-19(23)9-12-24)14-17-3-1-2-4-20(17)25/h1-8,19,24-25H,9-15H2/t19-/m0/s1
InChIKeyVKYHILAJTLJRTQ-IBGZPJMESA-N
XLogP2.60
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237
2-chloro-4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45182941
2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210114
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622986
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45205105
2-[1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 45185727
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 51723799

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (CID 30868105) is 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is OCC[C@H]1CN(Cc2ccccc2O)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is VKYHILAJTLJRTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25FN2O2/c21-18-7-5-16(6-8-18)13-23-11-10-22(15-19(23)9-12-24)14-17-3-1-2-4-20(17)25/h1-8,19,24-25H,9-15H2/t19-/m0/s1.
What are the key properties of 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 344.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 30868105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).